3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one

C21H24OP2 — CID 140589600

IUPAC3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CP(Cc3ccccc3)CC1CP(Cc1ccccc1)C2
InChIInChI=1S/C21H24OP2/c22-21-19-13-23(11-17-7-3-1-4-8-17)14-20(21)16-24(15-19)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
InChIKeyCKKSPFJXPZVFKO-UHFFFAOYSA-N
MW354.37 g/mol
LogP5.18
Rot. Bonds4

About 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one

3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one (PubChem CID 140589600) has the molecular formula C21H24OP2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one
PubChem CID140589600
Molecular FormulaC21H24OP2
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CP(Cc3ccccc3)CC1CP(Cc1ccccc1)C2
InChIInChI=1S/C21H24OP2/c22-21-19-13-23(11-17-7-3-1-4-8-17)14-20(21)16-24(15-19)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
InChIKeyCKKSPFJXPZVFKO-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2,5-dihydrophosphole
CID 23279889
1,5,10,14-tetrabenzyl-1,5,10,14-tetraphosphacyclooctadecane
CID 134976395
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane
CID 15419843
1-benzyl-2,3-dichloro-3-methylphospholane
CID 54349959
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3R)-2-benzyl-3-methyl-1,2-oxazolidin-5-one
CID 13358936
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
CID 3070050
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one (CID 140589600) is 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one is O=C1C2CP(Cc3ccccc3)CC1CP(Cc1ccccc1)C2.
What is the InChIKey of 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one?
The InChIKey is CKKSPFJXPZVFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24OP2/c22-21-19-13-23(11-17-7-3-1-4-8-17)14-20(21)16-24(15-19)12-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2.
What are the key properties of 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one?
3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one has a molecular weight of 354.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 140589600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).